N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 739409
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)c1nnsc1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)c1csnn1
• InChI: InChI=1S/C17H15N5O2S/c1-10-4-11-6-12(7-20-17(23)15-9-25-22-21-15)24-16(11)13(5-10)14-8-18-2-3-19-14/h2-5,8-9,12H,6-7H2,1H3,(H,20,23)
• InChIKey: AQUAJGSEQLADEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5716305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8770041
• LogD (pH = 7.4): 1.8769816
• Log P: 1.8770075
• Molar Refractivity: 92.9827 cm^3
• Polarizability: 36.115383 Å^3
• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -4.42
• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 4